2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide

C25H31BrN2O3 — CID 71161441

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
SMILESCOc1ccc(Br)cc1CN1C(=O)c2ccccc2CCC1(C)C(=O)NCCC(C)C
InChIInChI=1S/C25H31BrN2O3/c1-17(2)12-14-27-24(30)25(3)13-11-18-7-5-6-8-21(18)23(29)28(25)16-19-15-20(26)9-10-22(19)31-4/h5-10,15,17H,11-14,16H2,1-4H3,(H,27,30)
InChIKeyVFMMYHQZSAFWHR-UHFFFAOYSA-N
MW487.44 g/mol
LogP4.97
Rot. Bonds7

About 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide

2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide (PubChem CID 71161441) has the molecular formula C25H31BrN2O3 and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
PubChem CID71161441
Molecular FormulaC25H31BrN2O3
Molecular Weight487.44 g/mol
Exact Mass486.15
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
SMILESCOc1ccc(Br)cc1CN1C(=O)c2ccccc2CCC1(C)C(=O)NCCC(C)C
InChIInChI=1S/C25H31BrN2O3/c1-17(2)12-14-27-24(30)25(3)13-11-18-7-5-6-8-21(18)23(29)28(25)16-19-15-20(26)9-10-22(19)31-4/h5-10,15,17H,11-14,16H2,1-4H3,(H,27,30)
InChIKeyVFMMYHQZSAFWHR-UHFFFAOYSA-N
XLogP4.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-[(2-chlorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 92867325
(3R)-2-(3,5-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 92867333
2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 46259459
2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 46259450
(2R)-1-[(5-bromo-2-methoxyphenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 92696010
(3S)-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98224670
(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-(3-methylbutyl)-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089557
(2S)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 92734332
(2R)-N-(2-methoxyethyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 92731014
(6R)-1-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide
CID 98318114
(3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98225428
(3S)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98225429

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide (CID 71161441) is 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide is COc1ccc(Br)cc1CN1C(=O)c2ccccc2CCC1(C)C(=O)NCCC(C)C.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
The InChIKey is VFMMYHQZSAFWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O3/c1-17(2)12-14-27-24(30)25(3)13-11-18-7-5-6-8-21(18)23(29)28(25)16-19-15-20(26)9-10-22(19)31-4/h5-10,15,17H,11-14,16H2,1-4H3,(H,27,30).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide?
2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide has a molecular weight of 487.44 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide is sourced from PubChem (CID 71161441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).